1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione

C20H18ClN3O3 — CID 3729777

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESC/C(=N\C(C)c1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18ClN3O3/c1-12(14-6-4-3-5-7-14)22-13(2)17-18(25)23-20(27)24(19(17)26)16-10-8-15(21)9-11-16/h3-12,26H,1-2H3,(H,23,25,27)/b22-13+
InChIKeyMJVXIFGCBSQHSB-LPYMAVHISA-N
MW383.84 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione

1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 3729777) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
PubChem CID3729777
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESC/C(=N\C(C)c1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18ClN3O3/c1-12(14-6-4-3-5-7-14)22-13(2)17-18(25)23-20(27)24(19(17)26)16-10-8-15(21)9-11-16/h3-12,26H,1-2H3,(H,23,25,27)/b22-13+
InChIKeyMJVXIFGCBSQHSB-LPYMAVHISA-N
XLogP3.45
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione (CID 3729777) is 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione is C/C(=N\C(C)c1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is MJVXIFGCBSQHSB-LPYMAVHISA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12(14-6-4-3-5-7-14)22-13(2)17-18(25)23-20(27)24(19(17)26)16-10-8-15(21)9-11-16/h3-12,26H,1-2H3,(H,23,25,27)/b22-13+.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 383.84 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3729777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).